@MOLECULE 86278337 34 33 1 SMALL USER_CHARGES @ATOM 1 S1 -5.7606 4.3655 0.6890 S.3 1 noname -0.1771 2 O1 -0.4657 -0.4016 3.1024 O.3 1 noname -0.3788 3 O2 -2.7170 3.2015 -2.8588 O.3 1 noname -0.2137 4 O3 1.5526 -3.2184 4.2407 O.3 1 noname -0.3821 5 O4 -1.4082 3.8424 -1.1416 O.2 1 noname -0.2493 6 N1 -3.0849 2.9057 0.7066 N.3 1 noname -0.3046 7 C1 -2.3360 1.6557 0.5881 C.3 1 noname -0.0018 8 C2 -1.7724 1.2671 1.9564 C.3 1 noname -0.0170 9 C3 -3.6234 3.2770 -0.6010 C.3 1 noname 0.1026 10 C4 -0.9887 -0.0410 1.8325 C.3 1 noname 0.0480 11 C5 -4.4071 4.5852 -0.4770 C.3 1 noname 0.0153 12 C6 -2.5255 3.4551 -1.5467 C.2 1 noname 0.1442 13 C7 0.2617 -1.6158 2.9874 C.3 1 noname 0.0701 14 C8 0.8253 -2.0043 4.3557 C.3 1 noname 0.0697 15 C9 2.0757 -3.5790 5.5106 C.3 1 noname 0.0357 16 H1 -2.9989 0.8675 0.2311 H 1 noname 0.0429 17 H2 -1.5164 1.7886 -0.1180 H 1 noname 0.0429 18 H3 -2.5921 1.1342 2.6625 H 1 noname 0.0303 19 H4 -1.1096 2.0553 2.3135 H 1 noname 0.0303 20 H5 -4.2863 2.4888 -0.9580 H 1 noname 0.0582 21 H6 -2.4633 3.6447 1.0413 H 1 noname 0.1230 22 H7 -1.6516 -0.8292 1.4754 H 1 noname 0.0566 23 H8 -0.1691 0.0919 1.1264 H 1 noname 0.0566 24 H9 -4.8086 4.8619 -1.4518 H 1 noname 0.0399 25 H10 -3.7442 5.3733 -0.1200 H 1 noname 0.0399 26 H11 -0.4012 -2.4040 2.6303 H 1 noname 0.0590 27 H12 1.0813 -1.4828 2.2813 H 1 noname 0.0590 28 H13 0.0056 -2.1373 5.0618 H 1 noname 0.0590 29 H14 1.4881 -1.2161 4.7127 H 1 noname 0.0590 30 H15 -6.4572 5.5284 0.7992 H 1 noname 0.1022 31 H16 -1.9704 2.8896 -3.4117 H 1 noname 0.2213 32 H17 2.6340 -4.5110 5.4223 H 1 noname 0.0529 33 H18 1.2560 -3.7120 6.2167 H 1 noname 0.0529 34 H19 2.7385 -2.7908 5.8676 H 1 noname 0.0529 @BOND 1 1 11 1 2 1 30 1 3 2 10 1 4 2 13 1 5 3 12 1 6 3 31 1 7 4 14 1 8 4 15 1 9 5 12 2 10 6 7 1 11 9 6 1 12 6 21 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 10 1 17 8 18 1 18 8 19 1 19 9 11 1 20 9 12 1 21 9 20 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 13 14 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 32 1 32 15 33 1 33 15 34 1 @SUBSTRUCTURE 1 noname 1